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IBS-ZINC04981083

 MMsINC code: MMs01910040
Type: Ionized
Formula: C20H25N4O3S+
SMILES:   s1c(C(=O)C=2C(N(CCC[NH+](C)C)C(=O)C=2O)c2cccnc2)c(nc1C)C
InChI:   InChI=1/C20H24N4O3S/c1-12-19(28-13(2)22-12)17(25)15-16(14-7-5-8-21-11-14)24(20(27)18(15)26)10-6-9-23(3)4/h5,7-8,11,16,26H,6,9-10H2,1-4H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -2.00796  SlogP: 1.36334  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.239234  Sterimol/B1: 4.88723  Sterimol/B2: 6.06241  Sterimol/B3: 6.24467
  Sterimol/B4: 6.406  Sterimol/L: 15.7166 
 
 Surface and Volume Properties
  Accessible surface: 670.242  Positive charged surface: 474.892  Negative charged surface: 195.35  Volume: 385.5
  Hydrophobic surface: 479.238  Hydrophilic surface: 191.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01910036
IBS-ZINC04981083